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Showing structure for CHEM043129: 1-(2-Ethyl-butyl)-cyclohexanecarboxylic acid
10488751 -OEChem-10101914553D 39 39 0 0 0 0 0 0 0999 V2000 0.1307 -0.3054 -2.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 -1.9400 -0.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.3918 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 1.1199 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 -0.1459 1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 1.3449 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 0.2640 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -0.7310 1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1829 0.7477 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5587 0.2579 0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 -0.7591 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 1.1454 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 -1.0583 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6075 1.6209 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0861 -1.9527 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 1.4768 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 2.0222 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 -0.9331 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 0.6672 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 2.2680 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 1.6513 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 0.0073 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -1.6589 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 -0.9996 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 1.5022 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 -0.0841 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6342 1.1151 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5473 -0.2141 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 0.5950 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 2.0223 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 -1.7220 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2183 -0.9131 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9425 2.3113 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5407 2.1617 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8450 0.7865 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9033 -2.1095 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0962 -2.9320 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 -1.5168 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -1.0397 -2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 39 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10488751 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 11 0.66 2 -0.57 3 0.06 39 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 14 hydrophobe 1 15 hydrophobe 1 2 acceptor 3 1 2 11 anion 4 4 7 12 13 hydrophobe 6 3 5 6 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00A00BAF00000001 > <PUBCHEM_MMFF94_ENERGY> 38.8595 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.633 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18408599249636544272 12138202 97 18341609296417300469 12251169 10 18259982647860655409 12382932 28 18341052934658965793 12423570 1 10890215666000028768 12491281 212 17968385635950615112 12932764 1 17967541172302687957 13380535 76 18342173319970166359 13538477 17 18335697239100137344 13764800 53 17846227648126917249 14787075 74 16817437990780519610 15219456 202 18059869332661250095 15501101 241 16370727019774286648 15775835 57 18113625585688072993 15852999 172 18200589186249950415 16945 1 18341337682226903272 18186145 218 15338848585558316056 19422 9 18187645838373179034 20511035 2 17845092857300323943 21501502 16 18113898286062207793 23402539 116 18338502072510625941 23419403 2 16618679823868310370 23493267 7 18342751692766103888 23559900 14 18269280054109006926 2748010 2 18129964294428303143 276578 36 17846498084831857472 5084963 1 17631745987531288282 633830 44 15841285816848673720 77492 1 17968097563835500800 81228 2 16340301509745686206 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 5.72 1.76 1.4 0.89 0.36 -0.36 -0.98 1.33 1.32 -0.12 -0.44 0.18 -0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 587.234 > <PUBCHEM_SHAPE_VOLUME> 175.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043129: 1-(2-Ethyl-butyl)-cyclohexanecarboxylic acid
